4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide

C18H12BrN5O2 — CID 71575436

IUPAC4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN5O2/c19-12-3-1-11(2-4-12)17(25)23-13-5-7-14(8-6-13)26-18-15-9-22-24-16(15)20-10-21-18/h1-10H,(H,23,25)(H,20,21,22,24)
InChIKeyZMHUAURSSPWVGN-UHFFFAOYSA-N
MW410.23 g/mol
LogP4.16
Rot. Bonds4

About 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide

4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide (PubChem CID 71575436) has the molecular formula C18H12BrN5O2 and a molecular weight of 410.23 g/mol. Its IUPAC name is 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide
PubChem CID71575436
Molecular FormulaC18H12BrN5O2
Molecular Weight410.23 g/mol
Exact Mass409.02
IUPAC Name4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccc(Br)cc1
InChIInChI=1S/C18H12BrN5O2/c19-12-3-1-11(2-4-12)17(25)23-13-5-7-14(8-6-13)26-18-15-9-22-24-16(15)20-10-21-18/h1-10H,(H,23,25)(H,20,21,22,24)
InChIKeyZMHUAURSSPWVGN-UHFFFAOYSA-N
XLogP4.16
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.23
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide (CID 71575436) is 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide is O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide?
The InChIKey is ZMHUAURSSPWVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O2/c19-12-3-1-11(2-4-12)17(25)23-13-5-7-14(8-6-13)26-18-15-9-22-24-16(15)20-10-21-18/h1-10H,(H,23,25)(H,20,21,22,24).
What are the key properties of 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide?
4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide has a molecular weight of 410.23 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]benzamide is sourced from PubChem (CID 71575436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).